Theoretical Investigation of the Key Roles in Fullerene-Formation Mechanisms: Enantiomer and Enthalpy
Source abstract
Abstract
Fullerenes are important zero-dimensional materials in photoelectric, antioxidant, pharmaceutical, and single-molecular-magnet fields, but the fullerene-formation mechanism has been elusive since the discovery of #1812C60_Ih in 1985 because of the missing key links and low yield. Therefore, experimental and theoretical research is required to explore some fundamental questions of the fullerene-formation mechanism. Considering the temperature, here we carried out two fullerene-formation models, bottom-up and top-down, for C2n (50 ≤ 2n ≤ 70) containing optical enantiomers, heptagons, and tetragons via density functional and transition-state theories. The thermodynamically and kinetically preferred pathway for C2n (50 ≤ 2n ≤ 70) was the bottom-up model instead of the top-down model. Furthermore, this is the first time revealing that the enantiomer and enthalpy play key roles in forming fullerenes C2n (50 ≤ 2n ≤ 70). Especially, the effect of the enantiomer on the fullerene-formation mechanism had been neglected in previous research.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Fullerene Chemistry and Applications · Carbon Nanotubes in Composites · Advanced Chemical Physics Studies
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Institute for Chemical Physics and Department of Chemistry, State Key Laboratory of Electrical Insulation and Power Equipment, MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, School of Science, Xi’an Jiaotong University, Xi’an 710049, China
Key Laboratory for New Molecule Materials Design and Function of Gansu Universities, College of Chemical Engineering and Technology, Tianshui Normal University, Tianshui 741001, China
Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto 606-8103, Japan
Institute for Molecular Science, Okazaki 444-8585, Japan
Funding
Ministry of Education, Culture, Sports, Science and Technology · National Natural Science Foundation of China
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